CID 71587307

Urushiol iv

Structural Information

Molecular Formula
C21H30O2
SMILES
C/C=C\C=C\C/C=C\CCCCCCCC1=C(C(=CC=C1)O)O
InChI
InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h2-5,7-8,15,17-18,22-23H,6,9-14,16H2,1H3/b3-2-,5-4+,8-7-
InChIKey
IYROWZYPEIMDDN-XTUOKWOTSA-N
Compound name
3-[(8Z,11E,13Z)-pentadeca-8,11,13-trienyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

5
Patents

314.22458 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.23186 181.5
[M+Na]+ 337.21380 185.9
[M-H]- 313.21730 180.9
[M+NH4]+ 332.25840 195.3
[M+K]+ 353.18774 178.4
[M+H-H2O]+ 297.22184 174.6
[M+HCOO]- 359.22278 200.1
[M+CH3COO]- 373.23843 204.2
[M+Na-2H]- 335.19925 181.0
[M]+ 314.22403 183.3
[M]- 314.22513 183.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe